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2-Methyl-2-Nitropropane
CAS: 594-70-7 | C4H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
594-70-7
Molecular Formula:
C4H9NO2
Molecular Weight:
103.121 g/mol
Names and Synonyms:
2-Methyl-2-Nitropropane
Propane, 2-methyl-2-nitro-
2-Methyl-2-nitropropane
Trimethylnitromethane
2-Nitroisobutane
1,1-Dimethyl-1-nitroethane
2-Nitro-2-methylpropane
NSC 3651
Identifiers:
SMILES:
CC(C)(C)[N+](=O)[O-]
InChI:
InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 103.12 g/mol | Legacy Database |
| cas-boiling-point | 127.16 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C(C)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AIMREYQYBFBEGQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 26.23 °C None | Legacy Database |
| cas-name | 2-Methyl-2-nitropropane None | Legacy Database |
| LogP | 1.0615999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.121 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.74739999999999 | RDKit |
